CID 111926

68958-53-2

Structural Information

Molecular Formula
C20H25NO3
SMILES
CC(C)CCCCCC1=CC=C(C=C1)OC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C20H25NO3/c1-16(2)6-4-3-5-7-17-8-12-19(13-9-17)24-20-14-10-18(11-15-20)21(22)23/h8-16H,3-7H2,1-2H3
InChIKey
JGJYBIMETXRNKX-UHFFFAOYSA-N
Compound name
1-(6-methylheptyl)-4-(4-nitrophenoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.18344 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19072 182.2
[M+Na]+ 350.17266 186.0
[M-H]- 326.17616 188.0
[M+NH4]+ 345.21726 195.1
[M+K]+ 366.14660 178.2
[M+H-H2O]+ 310.18070 178.0
[M+HCOO]- 372.18164 204.7
[M+CH3COO]- 386.19729 206.6
[M+Na-2H]- 348.15811 185.1
[M]+ 327.18289 183.7
[M]- 327.18399 183.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.